4-(bromomethyl)-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide

C15H12BrFN2O3 — CID 71377223

IUPAC4-(bromomethyl)-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
SMILESO=C(NCc1ccc(F)cc1)c1ccc(CBr)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12BrFN2O3/c16-8-12-4-3-11(7-14(12)19(21)22)15(20)18-9-10-1-5-13(17)6-2-10/h1-7H,8-9H2,(H,18,20)
InChIKeyANKYHSMVFDWABS-UHFFFAOYSA-N
MW367.17 g/mol
LogP3.56
Rot. Bonds5

About 4-(bromomethyl)-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide

4-(bromomethyl)-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide (PubChem CID 71377223) has the molecular formula C15H12BrFN2O3 and a molecular weight of 367.17 g/mol. Its IUPAC name is 4-(bromomethyl)-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
PubChem CID71377223
Molecular FormulaC15H12BrFN2O3
Molecular Weight367.17 g/mol
Exact Mass366.00
IUPAC Name4-(bromomethyl)-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
SMILESO=C(NCc1ccc(F)cc1)c1ccc(CBr)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12BrFN2O3/c16-8-12-4-3-11(7-14(12)19(21)22)15(20)18-9-10-1-5-13(17)6-2-10/h1-7H,8-9H2,(H,18,20)
InChIKeyANKYHSMVFDWABS-UHFFFAOYSA-N
XLogP3.56
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.17
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 4885299
N-[(4-fluorophenyl)methyl]-4-(methylamino)-3-nitrobenzamide
CID 7406793
N-[(4-fluorophenyl)methyl]-4-nitrobenzamide
CID 1101313
N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 737682
N-benzyl-3-fluoro-4-nitrobenzamide
CID 62682905
4-(bromomethyl)-N-methyl-3-nitrobenzamide;methanamine
CID 158640072
4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 2671607
3,4-difluoro-N-[(4-fluorophenyl)methyl]benzamide
CID 28558368
4-amino-3-fluoro-N-[(4-nitrophenyl)methyl]benzamide
CID 63188689
N-[(3-bromophenyl)methyl]-3-fluoro-4-nitrobenzamide
CID 62681826
N-[(4-chlorophenyl)methyl]-4-(dimethylamino)-3-nitrobenzamide
CID 27660355
3-amino-4-fluoro-N-[(4-fluorophenyl)methyl]benzamide
CID 43436899

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide?
The IUPAC name of 4-(bromomethyl)-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide (CID 71377223) is 4-(bromomethyl)-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(bromomethyl)-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide?
The canonical SMILES for 4-(bromomethyl)-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide is O=C(NCc1ccc(F)cc1)c1ccc(CBr)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(bromomethyl)-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide?
The InChIKey is ANKYHSMVFDWABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2O3/c16-8-12-4-3-11(7-14(12)19(21)22)15(20)18-9-10-1-5-13(17)6-2-10/h1-7H,8-9H2,(H,18,20).
What are the key properties of 4-(bromomethyl)-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide?
4-(bromomethyl)-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide has a molecular weight of 367.17 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 71377223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).